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With some exceptions, the easiest to use, most integrated (having multiple functions), and most polished software comes from commercial firms that can charge many tens of thousands of US dollars (USD) for individual programs and hundreds of thousands for a package of several related programs. Yearly maintenance and upgrade fees can range over 1215 percent of that amount. Between the largest chemical software houses, there is much duplication and competition in the basics. However, each has some unique features, and this has prompted many companies to acquire conceptually identical software from several different firms. |
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Also, since CADD is an evolving field, software is not available for all eventualities. This means that most companies (and perhaps most computational chemists) will expend some effort in software development. Some software firms have attempted to overcome this issue by providing high-level programming command languages usable within their programs that provide access to chemical data and so save development time over writing all software in standard computer programming language, such as C or FORTRAN. Although this does save time, solving problems even with these command languages can require some effort and expertise. |
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It would be remiss not to mention that much of the chemical software available today, even the commercial software, was developed at academic institutions and very active development efforts continue there. Many market their software and almost always academic software costs are less than the commercial costs. A consequence is that this software is usually not as polished or user-friendly as commercial packages and support is not always guaranteed. |
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In summary, there is no single program or program suite for computational chemistry, although most of the vendors have the development of such a suite as their goal. Software must be chosen to fulfill a company's particular needs. Usually this software comes at considerable initial and yearly cost. |
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It is a justifiable statement that CADD has become a routinely viable tool only with the advent of the current generation of scientific graphics workstations and recent generations of software. This being said, workstations have become a requirement and in a great many cases individual computational specialists have their own workstations. Recently introduced entry-level workstations can now be obtained for well under 50,000 USD. These are usually supported by larger multiprocessor or supercomputer compute-servers. Many of the principal approximations (and much research and effort) in computational chemistry and computational biophysics are due to lack of computer power. Recognizing this, many of the major pharmaceutical research centers have invested in fast supercomputers as compute engines in addition to a network of work- |
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